REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fiw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KXNRETVITE ALDLLDEVGL DGVSTRRLAK RLGVEQPSLY WYFRTKRDLL DATA SEQUENCE TAXAQAAXAP HAAEPLPEPG EDWHGWFLRN TRSFRRTLLA RRDGARLHAG DATA SEQUENCE SRPTADLDRV RRKXDFLVAS GVPERHAQXA XLAAGRFTVG CVLEEQAEXX DATA SEQUENCE XXXXXXXXXX XXXIDHESAF EAGLALITDG LVRHVDAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.620 176.600 0.033 0.000 0.988 3 K CA 0.000 56.303 56.287 0.027 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 6 R N 1.889 122.397 120.500 0.013 0.000 2.070 6 R HA -0.156 4.184 4.340 0.000 0.000 0.232 6 R C 1.489 177.767 176.300 -0.035 0.000 1.138 6 R CA 2.472 58.530 56.100 -0.069 0.000 0.936 6 R CB -0.190 30.175 30.300 0.109 0.000 0.839 6 R HN 0.788 nan 8.270 nan 0.000 0.429 7 E N -0.392 119.818 120.200 0.017 0.000 2.097 7 E HA -0.198 4.152 4.350 0.000 0.000 0.196 7 E C 1.702 178.305 176.600 0.005 0.000 1.000 7 E CA 1.864 58.281 56.400 0.029 0.000 0.804 7 E CB -0.647 29.072 29.700 0.031 0.000 0.740 7 E HN 0.273 nan 8.360 nan 0.000 0.454 8 T N 1.371 115.911 114.554 -0.023 0.000 2.635 8 T HA -0.170 4.181 4.350 0.000 0.000 0.267 8 T C 2.120 176.788 174.700 -0.054 0.000 1.040 8 T CA 1.802 63.880 62.100 -0.037 0.000 1.156 8 T CB -0.425 68.413 68.868 -0.050 0.000 0.863 8 T HN 0.062 nan 8.240 nan 0.000 0.430 9 V N 1.075 120.920 119.914 -0.115 0.000 2.343 9 V HA -0.129 3.992 4.120 0.000 0.000 0.247 9 V C 2.381 178.490 176.094 0.025 0.000 1.051 9 V CA 1.501 63.748 62.300 -0.088 0.000 1.036 9 V CB -0.589 31.088 31.823 -0.244 0.000 0.654 9 V HN 0.478 nan 8.190 nan 0.000 0.451 10 I N -0.308 120.302 120.570 0.067 0.000 2.315 10 I HA -0.203 3.967 4.170 0.000 0.000 0.248 10 I C 2.486 178.612 176.117 0.015 0.000 1.117 10 I CA 1.649 62.988 61.300 0.064 0.000 1.404 10 I CB -0.531 37.532 38.000 0.105 0.000 1.071 10 I HN 0.285 nan 8.210 nan 0.000 0.419 11 T N -0.390 114.170 114.554 0.012 0.000 2.821 11 T HA -0.177 4.173 4.350 0.000 0.000 0.267 11 T C 1.800 176.497 174.700 -0.004 0.000 1.046 11 T CA 1.252 63.354 62.100 0.003 0.000 1.139 11 T CB -0.125 68.745 68.868 0.003 0.000 0.871 11 T HN 0.210 nan 8.240 nan 0.000 0.454 12 E N 1.063 121.259 120.200 -0.006 0.000 2.204 12 E HA 0.057 4.407 4.350 0.000 0.000 0.194 12 E C 2.106 178.701 176.600 -0.009 0.000 0.989 12 E CA 0.939 57.334 56.400 -0.007 0.000 0.824 12 E CB -0.328 29.367 29.700 -0.008 0.000 0.756 12 E HN 0.457 nan 8.360 nan 0.000 0.477 13 A N 0.045 122.858 122.820 -0.012 0.000 1.897 13 A HA -0.067 4.253 4.320 0.000 0.000 0.215 13 A C 2.159 179.724 177.584 -0.032 0.000 1.181 13 A CA 0.936 52.957 52.037 -0.027 0.000 0.620 13 A CB -0.544 18.424 19.000 -0.054 0.000 0.821 13 A HN 0.293 nan 8.150 nan 0.000 0.443 14 L N -0.416 120.790 121.223 -0.028 0.000 2.093 14 L HA -0.178 4.162 4.340 0.000 0.000 0.208 14 L C 1.950 178.807 176.870 -0.022 0.000 1.085 14 L CA 1.310 56.135 54.840 -0.026 0.000 0.755 14 L CB -0.625 41.422 42.059 -0.019 0.000 0.904 14 L HN 0.299 nan 8.230 nan 0.000 0.435 15 D N 0.008 120.398 120.400 -0.016 0.000 2.117 15 D HA -0.174 4.466 4.640 0.000 0.000 0.198 15 D C 2.057 178.348 176.300 -0.015 0.000 0.982 15 D CA 0.932 54.924 54.000 -0.014 0.000 0.828 15 D CB -0.156 40.638 40.800 -0.010 0.000 0.967 15 D HN 0.108 nan 8.370 nan 0.000 0.464 16 L N 0.627 121.841 121.223 -0.015 0.000 2.042 16 L HA -0.139 4.202 4.340 0.000 0.000 0.210 16 L C 2.117 178.975 176.870 -0.019 0.000 1.076 16 L CA 1.254 56.085 54.840 -0.015 0.000 0.749 16 L CB -0.630 41.420 42.059 -0.014 0.000 0.893 16 L HN 0.033 nan 8.230 nan 0.000 0.432 17 L N -0.476 120.732 121.223 -0.025 0.000 2.012 17 L HA -0.243 4.097 4.340 0.000 0.000 0.210 17 L C 2.091 178.945 176.870 -0.026 0.000 1.073 17 L CA 2.048 56.871 54.840 -0.028 0.000 0.748 17 L CB -1.106 40.932 42.059 -0.034 0.000 0.891 17 L HN 0.322 nan 8.230 nan 0.000 0.431 18 D N -0.457 119.928 120.400 -0.025 0.000 2.149 18 D HA -0.222 4.419 4.640 0.000 0.000 0.198 18 D C 2.127 178.414 176.300 -0.021 0.000 0.990 18 D CA 1.516 55.501 54.000 -0.024 0.000 0.839 18 D CB 0.133 40.920 40.800 -0.022 0.000 0.948 18 D HN 0.511 nan 8.370 nan 0.000 0.460 19 E N -0.476 119.713 120.200 -0.018 0.000 2.051 19 E HA -0.089 4.261 4.350 0.000 0.000 0.189 19 E C 1.987 178.577 176.600 -0.015 0.000 0.979 19 E CA 0.812 57.203 56.400 -0.015 0.000 0.803 19 E CB 0.393 30.086 29.700 -0.012 0.000 0.761 19 E HN 0.231 nan 8.360 nan 0.000 0.451 20 V N -4.066 115.838 119.914 -0.016 0.000 3.556 20 V HA 0.526 4.646 4.120 0.000 0.000 0.287 20 V C 0.671 176.754 176.094 -0.018 0.000 1.422 20 V CA 0.141 62.432 62.300 -0.015 0.000 1.038 20 V CB 0.002 31.817 31.823 -0.013 0.000 0.850 20 V HN 0.213 nan 8.190 nan 0.000 0.437 21 G N 0.511 109.298 108.800 -0.021 0.000 2.712 21 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 21 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 21 G C -0.263 174.622 174.900 -0.025 0.000 1.321 21 G CA -0.106 44.980 45.100 -0.024 0.000 0.813 21 G HN 0.687 nan 8.290 nan 0.000 0.599 22 L N 0.362 121.569 121.223 -0.027 0.000 2.079 22 L HA 0.019 4.359 4.340 0.000 0.000 0.210 22 L C 2.348 179.203 176.870 -0.026 0.000 1.081 22 L CA 3.052 57.875 54.840 -0.029 0.000 0.752 22 L CB -0.487 41.555 42.059 -0.029 0.000 0.896 22 L HN 0.657 nan 8.230 nan 0.000 0.433 23 D N -0.623 119.763 120.400 -0.022 0.000 2.218 23 D HA -0.081 4.559 4.640 0.000 0.000 0.204 23 D C 1.971 178.261 176.300 -0.017 0.000 0.976 23 D CA 1.284 55.272 54.000 -0.019 0.000 0.853 23 D CB -0.280 40.510 40.800 -0.017 0.000 0.939 23 D HN 0.500 nan 8.370 nan 0.000 0.481 24 G N -0.141 108.648 108.800 -0.017 0.000 2.985 24 G HA2 0.089 4.050 3.960 0.000 0.000 0.209 24 G HA3 0.089 4.050 3.960 0.000 0.000 0.209 24 G C 0.458 175.348 174.900 -0.016 0.000 1.165 24 G CA -0.154 44.937 45.100 -0.015 0.000 0.776 24 G HN 0.081 nan 8.290 nan 0.000 0.541 25 V N 1.999 121.900 119.914 -0.021 0.000 2.455 25 V HA 0.508 4.628 4.120 0.000 0.000 0.273 25 V C 0.223 176.304 176.094 -0.020 0.000 1.045 25 V CA -0.204 62.081 62.300 -0.025 0.000 0.976 25 V CB 0.596 32.397 31.823 -0.037 0.000 0.993 25 V HN 0.417 nan 8.190 nan 0.000 0.475 26 S N 1.954 117.646 115.700 -0.012 0.000 2.579 26 S HA 0.369 4.839 4.470 0.000 0.000 0.272 26 S C 0.606 175.212 174.600 0.010 0.000 1.141 26 S CA -0.243 57.955 58.200 -0.003 0.000 0.843 26 S CB 1.704 64.905 63.200 0.001 0.000 1.122 26 S HN 0.507 nan 8.310 nan 0.000 0.468 27 T N 1.736 116.306 114.554 0.025 0.000 2.720 27 T HA -0.175 4.175 4.350 0.000 0.000 0.268 27 T C 1.973 176.702 174.700 0.048 0.000 1.037 27 T CA 2.130 64.262 62.100 0.054 0.000 1.144 27 T CB -0.527 68.385 68.868 0.075 0.000 0.864 27 T HN 0.834 nan 8.240 nan 0.000 0.444 28 R N 1.365 121.885 120.500 0.032 0.000 2.096 28 R HA 0.041 4.381 4.340 0.000 0.000 0.235 28 R C 2.309 178.624 176.300 0.025 0.000 1.127 28 R CA 1.545 57.662 56.100 0.028 0.000 0.968 28 R CB -0.384 29.926 30.300 0.018 0.000 0.861 28 R HN 0.236 nan 8.270 nan 0.000 0.440 29 R N -0.207 120.304 120.500 0.018 0.000 2.090 29 R HA -0.007 4.333 4.340 0.000 0.000 0.228 29 R C 2.134 178.444 176.300 0.016 0.000 1.110 29 R CA 1.182 57.289 56.100 0.013 0.000 0.973 29 R CB -0.334 29.969 30.300 0.005 0.000 0.869 29 R HN 0.309 nan 8.270 nan 0.000 0.440 30 L N 0.520 121.756 121.223 0.021 0.000 2.017 30 L HA -0.076 4.265 4.340 0.000 0.000 0.208 30 L C 2.129 179.020 176.870 0.036 0.000 1.073 30 L CA 2.161 57.017 54.840 0.026 0.000 0.745 30 L CB -0.783 41.296 42.059 0.033 0.000 0.894 30 L HN 0.176 nan 8.230 nan 0.000 0.432 31 A N 0.015 122.865 122.820 0.049 0.000 1.892 31 A HA -0.340 3.980 4.320 0.000 0.000 0.218 31 A C 2.387 179.996 177.584 0.041 0.000 1.188 31 A CA 2.473 54.544 52.037 0.057 0.000 0.631 31 A CB -0.771 18.267 19.000 0.064 0.000 0.822 31 A HN 0.586 nan 8.150 nan 0.000 0.447 32 K N -1.023 119.396 120.400 0.032 0.000 2.025 32 K HA -0.145 4.175 4.320 0.000 0.000 0.207 32 K C 2.017 178.629 176.600 0.020 0.000 1.049 32 K CA 1.500 57.801 56.287 0.024 0.000 0.933 32 K CB -0.234 32.277 32.500 0.019 0.000 0.714 32 K HN 0.158 nan 8.250 nan 0.000 0.438 33 R N 0.653 121.162 120.500 0.016 0.000 2.133 33 R HA -0.051 4.289 4.340 0.000 0.000 0.247 33 R C 2.089 178.397 176.300 0.013 0.000 1.151 33 R CA 1.536 57.642 56.100 0.012 0.000 0.971 33 R CB -0.813 29.492 30.300 0.008 0.000 0.866 33 R HN 0.363 nan 8.270 nan 0.000 0.447 34 L N -1.438 119.796 121.223 0.018 0.000 2.418 34 L HA 0.164 4.504 4.340 0.000 0.000 0.218 34 L C 1.023 177.908 176.870 0.024 0.000 1.125 34 L CA 0.573 55.425 54.840 0.019 0.000 0.835 34 L CB -0.138 41.934 42.059 0.021 0.000 0.953 34 L HN 0.454 nan 8.230 nan 0.000 0.454 35 G N 1.153 109.969 108.800 0.027 0.000 2.198 35 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 35 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 35 G C 0.062 174.985 174.900 0.038 0.000 1.042 35 G CA 0.341 45.458 45.100 0.028 0.000 0.791 35 G HN 0.293 nan 8.290 nan 0.000 0.502 36 V N -4.377 115.567 119.914 0.048 0.000 3.113 36 V HA 0.894 5.014 4.120 0.000 0.000 0.316 36 V C 0.269 176.404 176.094 0.068 0.000 1.125 36 V CA -1.720 60.619 62.300 0.065 0.000 1.026 36 V CB 1.978 33.854 31.823 0.088 0.000 1.080 36 V HN 0.137 nan 8.190 nan 0.000 0.444 37 E N 1.550 121.797 120.200 0.078 0.000 2.415 37 E HA 0.025 4.375 4.350 0.000 0.000 0.263 37 E C 0.798 177.454 176.600 0.094 0.000 0.995 37 E CA 0.464 56.910 56.400 0.078 0.000 0.915 37 E CB 1.168 30.919 29.700 0.085 0.000 0.951 37 E HN 0.875 nan 8.360 nan 0.000 0.449 38 Q N 4.103 123.946 119.800 0.072 0.000 2.112 38 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 38 Q C -0.869 175.182 176.000 0.085 0.000 0.987 38 Q CA 1.628 57.475 55.803 0.073 0.000 0.858 38 Q CB -0.542 28.223 28.738 0.045 0.000 0.905 38 Q HN 0.291 nan 8.270 nan 0.000 0.420 39 P HA -0.138 nan 4.420 nan 0.000 0.219 39 P C 1.321 178.711 177.300 0.149 0.000 1.146 39 P CA 1.782 64.911 63.100 0.048 0.000 0.808 39 P CB -0.228 31.496 31.700 0.039 0.000 0.779 40 S N -1.012 114.834 115.700 0.244 0.000 2.442 40 S HA -0.118 4.352 4.470 0.000 0.000 0.236 40 S C 1.769 176.610 174.600 0.402 0.000 1.007 40 S CA 0.974 59.409 58.200 0.392 0.000 0.965 40 S CB -1.378 61.994 63.200 0.286 0.000 0.773 40 S HN 0.119 nan 8.310 nan 0.000 0.504 41 L N -0.774 120.620 121.223 0.286 0.000 2.270 41 L HA 0.105 4.445 4.340 0.000 0.000 0.210 41 L C 2.402 179.395 176.870 0.205 0.000 1.104 41 L CA 0.900 55.939 54.840 0.332 0.000 0.804 41 L CB -0.710 41.504 42.059 0.259 0.000 0.937 41 L HN 0.289 nan 8.230 nan 0.000 0.450 42 Y N 0.595 120.823 120.300 -0.120 0.000 2.173 42 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 42 Y C 1.943 177.570 175.900 -0.454 0.000 1.192 42 Y CA 1.630 59.511 58.100 -0.365 0.000 1.176 42 Y CB -0.542 37.516 38.460 -0.670 0.000 0.969 42 Y HN 0.125 nan 8.280 nan 0.000 0.519 43 W N -2.169 119.036 121.300 -0.159 0.000 2.519 43 W HA -0.139 4.521 4.660 -0.000 0.000 0.266 43 W C 1.685 177.846 176.519 -0.596 0.000 1.253 43 W CA 0.760 57.867 57.345 -0.397 0.000 1.274 43 W CB -0.540 28.704 29.460 -0.360 0.000 1.114 43 W HN 0.076 nan 8.180 nan 0.000 0.596 44 Y N -1.967 118.208 120.300 -0.208 0.000 2.301 44 Y HA 0.122 4.672 4.550 0.000 0.000 0.295 44 Y C 0.418 175.731 175.900 -0.979 0.000 1.119 44 Y CA 0.537 58.244 58.100 -0.655 0.000 1.162 44 Y CB -0.403 37.564 38.460 -0.822 0.000 1.046 44 Y HN -0.336 nan 8.280 nan 0.000 0.538 45 F N -0.573 119.411 119.950 0.056 0.000 2.745 45 F HA 0.433 4.960 4.527 0.000 0.000 0.343 45 F C 0.853 176.590 175.800 -0.104 0.000 1.196 45 F CA -1.571 56.423 58.000 -0.010 0.000 1.021 45 F CB 1.133 40.160 39.000 0.044 0.000 1.297 45 F HN -0.266 nan 8.300 nan 0.000 0.486 46 R N 0.430 120.901 120.500 -0.049 0.000 2.120 46 R HA -0.024 4.316 4.340 0.000 0.000 0.234 46 R C 0.253 176.607 176.300 0.089 0.000 1.123 46 R CA 1.590 57.565 56.100 -0.209 0.000 0.975 46 R CB 0.226 30.404 30.300 -0.203 0.000 0.866 46 R HN 0.739 nan 8.270 nan 0.000 0.446 47 T N -4.174 110.444 114.554 0.106 0.000 2.896 47 T HA 0.216 4.566 4.350 0.000 0.000 0.297 47 T C 0.308 175.052 174.700 0.073 0.000 1.108 47 T CA -1.004 61.150 62.100 0.091 0.000 1.004 47 T CB 2.126 71.028 68.868 0.057 0.000 1.159 47 T HN -0.134 nan 8.240 nan 0.000 0.499 48 K N 0.284 120.707 120.400 0.038 0.000 2.063 48 K HA -0.145 4.175 4.320 0.000 0.000 0.208 48 K C 2.329 178.907 176.600 -0.038 0.000 1.048 48 K CA 1.151 57.434 56.287 -0.006 0.000 0.928 48 K CB -0.167 32.329 32.500 -0.007 0.000 0.713 48 K HN 0.652 nan 8.250 nan 0.000 0.442 49 R N 0.694 121.184 120.500 -0.017 0.000 2.113 49 R HA -0.195 4.145 4.340 0.000 0.000 0.244 49 R C 1.420 177.696 176.300 -0.040 0.000 1.142 49 R CA 2.383 58.468 56.100 -0.025 0.000 0.953 49 R CB -0.212 30.084 30.300 -0.005 0.000 0.860 49 R HN 0.247 nan 8.270 nan 0.000 0.438 50 D N 0.346 120.742 120.400 -0.008 0.000 2.178 50 D HA -0.141 4.500 4.640 0.000 0.000 0.202 50 D C 1.790 177.985 176.300 -0.175 0.000 0.974 50 D CA 0.641 54.653 54.000 0.020 0.000 0.841 50 D CB -0.241 40.657 40.800 0.163 0.000 0.953 50 D HN 0.180 nan 8.370 nan 0.000 0.478 51 L N 0.745 121.745 121.223 -0.371 0.000 1.976 51 L HA -0.135 4.205 4.340 0.000 0.000 0.209 51 L C 2.128 178.694 176.870 -0.507 0.000 1.071 51 L CA 1.530 55.854 54.840 -0.860 0.000 0.746 51 L CB -0.749 41.014 42.059 -0.494 0.000 0.890 51 L HN 0.001 nan 8.230 nan 0.000 0.432 52 L N -0.956 120.111 121.223 -0.260 0.000 2.021 52 L HA -0.298 4.042 4.340 0.000 0.000 0.215 52 L C 2.409 179.200 176.870 -0.132 0.000 1.074 52 L CA 2.085 56.828 54.840 -0.162 0.000 0.760 52 L CB -1.362 40.637 42.059 -0.100 0.000 0.889 52 L HN 0.354 nan 8.230 nan 0.000 0.433 53 T N -0.071 114.416 114.554 -0.112 0.000 2.684 53 T HA -0.121 4.229 4.350 0.000 0.000 0.267 53 T C 1.161 175.827 174.700 -0.057 0.000 1.036 53 T CA 0.970 63.032 62.100 -0.063 0.000 1.148 53 T CB -0.322 68.529 68.868 -0.029 0.000 0.863 53 T HN 0.460 nan 8.240 nan 0.000 0.436 57 Q N 1.006 120.829 119.800 0.038 0.000 2.016 57 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 57 Q C 2.060 178.100 176.000 0.068 0.000 0.978 57 Q CA 2.864 58.704 55.803 0.061 0.000 0.833 57 Q CB -0.460 28.309 28.738 0.052 0.000 0.895 57 Q HN 0.846 nan 8.270 nan 0.000 0.427 58 A N 0.598 123.448 122.820 0.050 0.000 1.978 58 A HA 0.122 4.442 4.320 0.000 0.000 0.220 58 A C 1.395 179.007 177.584 0.046 0.000 1.170 58 A CA 1.093 53.159 52.037 0.047 0.000 0.636 58 A CB -1.295 17.726 19.000 0.036 0.000 0.810 58 A HN 0.539 nan 8.150 nan 0.000 0.448 62 P HA -0.176 nan 4.420 nan 0.000 0.216 62 P C 1.367 178.731 177.300 0.106 0.000 1.150 62 P CA 1.626 64.765 63.100 0.065 0.000 0.837 62 P CB -0.345 31.382 31.700 0.046 0.000 0.786 63 H N -0.235 118.858 119.070 0.039 0.000 2.353 63 H HA -0.063 4.493 4.556 0.000 0.000 0.300 63 H C 1.691 177.054 175.328 0.058 0.000 1.090 63 H CA 1.420 57.504 56.048 0.059 0.000 1.327 63 H CB -0.085 29.749 29.762 0.120 0.000 1.383 63 H HN 0.012 nan 8.280 nan 0.000 0.508 64 A N 0.606 123.436 122.820 0.016 0.000 2.119 64 A HA 0.067 4.387 4.320 0.000 0.000 0.217 64 A C 2.397 179.963 177.584 -0.030 0.000 1.153 64 A CA 0.988 53.005 52.037 -0.033 0.000 0.692 64 A CB -0.512 18.506 19.000 0.030 0.000 0.799 64 A HN 0.525 nan 8.150 nan 0.000 0.458 65 A N -0.413 122.403 122.820 -0.008 0.000 2.206 65 A HA 0.107 4.427 4.320 0.000 0.000 0.211 65 A C 0.735 178.310 177.584 -0.014 0.000 1.158 65 A CA 0.087 52.123 52.037 -0.003 0.000 0.761 65 A CB -0.107 18.900 19.000 0.012 0.000 0.801 65 A HN 0.436 nan 8.150 nan 0.000 0.473 66 E N 1.156 121.331 120.200 -0.040 0.000 2.366 66 E HA 0.276 4.626 4.350 0.000 0.000 0.266 66 E C -2.402 174.190 176.600 -0.013 0.000 1.051 66 E CA -1.827 54.556 56.400 -0.029 0.000 0.884 66 E CB 0.047 29.713 29.700 -0.056 0.000 1.006 66 E HN 0.180 nan 8.360 nan 0.000 0.417 67 P HA 0.068 nan 4.420 nan 0.000 0.268 67 P C -0.098 177.220 177.300 0.031 0.000 1.205 67 P CA 0.058 63.165 63.100 0.012 0.000 0.771 67 P CB 0.429 32.138 31.700 0.015 0.000 0.858 68 L N 4.510 125.728 121.223 -0.008 0.000 2.452 68 L HA 0.265 4.605 4.340 0.000 0.000 0.267 68 L C -1.606 175.153 176.870 -0.185 0.000 1.188 68 L CA -1.787 53.024 54.840 -0.049 0.000 0.821 68 L CB -0.155 41.863 42.059 -0.068 0.000 1.102 68 L HN 0.308 nan 8.230 nan 0.000 0.470 69 P HA 0.149 nan 4.420 nan 0.000 0.275 69 P C -1.157 175.739 177.300 -0.674 0.000 1.228 69 P CA -0.301 62.209 63.100 -0.985 0.000 0.786 69 P CB 0.817 31.002 31.700 -2.526 0.000 0.927 70 E N 2.938 122.876 120.200 -0.436 0.000 2.183 70 E HA 0.357 4.707 4.350 0.000 0.000 0.271 70 E C -2.285 174.373 176.600 0.098 0.000 0.919 70 E CA -2.411 53.916 56.400 -0.123 0.000 0.781 70 E CB 0.618 30.289 29.700 -0.048 0.000 1.140 70 E HN 0.312 nan 8.360 nan 0.000 0.402 71 P HA -0.170 nan 4.420 nan 0.000 0.262 71 P C 0.571 177.977 177.300 0.178 0.000 1.151 71 P CA 1.667 64.904 63.100 0.228 0.000 0.757 71 P CB 0.355 32.123 31.700 0.113 0.000 0.754 72 G N 1.898 110.811 108.800 0.188 0.000 2.258 72 G HA2 -0.211 3.749 3.960 0.000 0.000 0.233 72 G HA3 -0.211 3.749 3.960 0.000 0.000 0.233 72 G C 0.155 175.167 174.900 0.186 0.000 1.006 72 G CA 0.253 45.438 45.100 0.142 0.000 0.620 72 G HN 0.702 nan 8.290 nan 0.000 0.511 73 E N 1.232 121.600 120.200 0.279 0.000 2.349 73 E HA 0.473 4.823 4.350 0.000 0.000 0.262 73 E C -0.437 176.395 176.600 0.387 0.000 1.088 73 E CA -0.233 56.328 56.400 0.268 0.000 0.899 73 E CB 0.894 30.699 29.700 0.175 0.000 1.044 73 E HN 0.095 nan 8.360 nan 0.000 0.420 74 D N 3.387 123.951 120.400 0.273 0.000 2.389 74 D HA -0.126 4.514 4.640 0.000 0.000 0.263 74 D C 0.791 177.320 176.300 0.382 0.000 1.255 74 D CA -0.310 53.817 54.000 0.212 0.000 0.914 74 D CB 0.179 41.025 40.800 0.077 0.000 1.116 74 D HN 0.694 nan 8.370 nan 0.000 0.502 75 W N 4.711 126.243 121.300 0.386 0.000 2.425 75 W HA -0.170 4.490 4.660 0.000 0.000 0.277 75 W C 1.047 177.917 176.519 0.584 0.000 1.231 75 W CA 0.298 57.938 57.345 0.492 0.000 1.248 75 W CB -0.758 28.698 29.460 -0.007 0.000 1.117 75 W HN 0.524 nan 8.180 nan 0.000 0.568 76 H N 1.335 119.883 119.070 -0.870 0.000 2.307 76 H HA 0.012 4.568 4.556 0.000 0.000 0.303 76 H C 2.519 177.703 175.328 -0.240 0.000 1.073 76 H CA 2.462 57.809 56.048 -1.168 0.000 1.338 76 H CB -0.854 28.177 29.762 -1.219 0.000 1.389 76 H HN 0.157 nan 8.280 nan 0.000 0.503 77 G N -0.426 108.426 108.800 0.087 0.000 2.422 77 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 77 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 77 G C 1.866 176.898 174.900 0.220 0.000 1.146 77 G CA 0.599 45.770 45.100 0.119 0.000 0.769 77 G HN 0.572 nan 8.290 nan 0.000 0.547 78 W N 0.676 122.083 121.300 0.179 0.000 2.355 78 W HA -0.008 4.652 4.660 0.000 0.000 0.309 78 W C 2.125 178.794 176.519 0.249 0.000 1.206 78 W CA 1.371 58.828 57.345 0.186 0.000 1.284 78 W CB -0.492 29.091 29.460 0.204 0.000 1.145 78 W HN 0.114 nan 8.180 nan 0.000 0.502 79 F N 0.948 121.142 119.950 0.406 0.000 2.065 79 F HA -0.314 4.213 4.527 0.000 0.000 0.298 79 F C 2.222 177.953 175.800 -0.114 0.000 1.112 79 F CA 2.676 60.746 58.000 0.116 0.000 1.212 79 F CB -0.766 38.522 39.000 0.481 0.000 0.975 79 F HN -0.157 nan 8.300 nan 0.000 0.476 80 L N -0.178 121.169 121.223 0.206 0.000 2.012 80 L HA -0.275 4.065 4.340 0.000 0.000 0.210 80 L C 2.704 179.511 176.870 -0.105 0.000 1.073 80 L CA 1.853 56.743 54.840 0.084 0.000 0.748 80 L CB -0.858 41.288 42.059 0.144 0.000 0.891 80 L HN 0.111 nan 8.230 nan 0.000 0.431 81 R N 0.476 120.885 120.500 -0.151 0.000 2.096 81 R HA -0.246 4.094 4.340 0.000 0.000 0.240 81 R C 2.151 178.257 176.300 -0.324 0.000 1.139 81 R CA 2.264 58.245 56.100 -0.199 0.000 0.952 81 R CB -0.285 29.922 30.300 -0.155 0.000 0.854 81 R HN 0.334 nan 8.270 nan 0.000 0.436 82 N N -0.804 117.493 118.700 -0.673 0.000 2.104 82 N HA -0.135 4.605 4.740 0.000 0.000 0.190 82 N C 1.326 176.668 175.510 -0.280 0.000 1.024 82 N CA 2.368 55.045 53.050 -0.621 0.000 0.853 82 N CB -0.130 37.601 38.487 -1.261 0.000 1.008 82 N HN 0.158 nan 8.380 nan 0.000 0.424 83 T N -0.083 114.261 114.554 -0.351 0.000 2.812 83 T HA 0.001 4.351 4.350 0.000 0.000 0.264 83 T C 1.823 176.498 174.700 -0.040 0.000 1.042 83 T CA 0.821 62.824 62.100 -0.162 0.000 1.140 83 T CB -0.163 68.622 68.868 -0.139 0.000 0.870 83 T HN 0.255 nan 8.240 nan 0.000 0.445 84 R N 1.058 121.522 120.500 -0.061 0.000 2.105 84 R HA -0.072 4.268 4.340 0.000 0.000 0.239 84 R C 2.898 179.181 176.300 -0.028 0.000 1.135 84 R CA 1.465 57.544 56.100 -0.034 0.000 0.967 84 R CB -0.501 29.781 30.300 -0.031 0.000 0.861 84 R HN 0.261 nan 8.270 nan 0.000 0.442 85 S N 0.255 115.952 115.700 -0.004 0.000 2.356 85 S HA -0.176 4.294 4.470 0.000 0.000 0.223 85 S C 1.672 176.294 174.600 0.037 0.000 1.032 85 S CA 1.112 59.363 58.200 0.085 0.000 1.005 85 S CB -0.279 63.062 63.200 0.234 0.000 0.867 85 S HN 0.330 nan 8.310 nan 0.000 0.449 86 F N 2.770 122.524 119.950 -0.327 0.000 2.095 86 F HA -0.025 4.502 4.527 0.000 0.000 0.298 86 F C 2.410 178.010 175.800 -0.333 0.000 1.104 86 F CA 2.040 59.685 58.000 -0.592 0.000 1.232 86 F CB -0.865 37.784 39.000 -0.584 0.000 0.987 86 F HN 0.176 nan 8.300 nan 0.000 0.475 87 R N 0.315 120.661 120.500 -0.257 0.000 2.097 87 R HA -0.247 4.093 4.340 0.000 0.000 0.236 87 R C 2.626 178.772 176.300 -0.256 0.000 1.135 87 R CA 2.138 58.062 56.100 -0.293 0.000 0.934 87 R CB -0.579 29.631 30.300 -0.151 0.000 0.846 87 R HN 0.286 nan 8.270 nan 0.000 0.431 88 R N -0.412 119.994 120.500 -0.157 0.000 2.103 88 R HA -0.139 4.201 4.340 0.000 0.000 0.242 88 R C 1.814 178.034 176.300 -0.135 0.000 1.142 88 R CA 2.243 58.275 56.100 -0.113 0.000 0.960 88 R CB -0.411 29.855 30.300 -0.056 0.000 0.858 88 R HN 0.329 nan 8.270 nan 0.000 0.439 89 T N 1.474 115.930 114.554 -0.164 0.000 2.746 89 T HA -0.110 4.240 4.350 0.000 0.000 0.267 89 T C 1.812 176.374 174.700 -0.229 0.000 1.039 89 T CA 1.401 63.408 62.100 -0.154 0.000 1.142 89 T CB -0.095 68.709 68.868 -0.106 0.000 0.866 89 T HN 0.201 nan 8.240 nan 0.000 0.444 90 L N 0.207 121.199 121.223 -0.384 0.000 2.109 90 L HA 0.078 4.418 4.340 0.000 0.000 0.207 90 L C 2.310 179.038 176.870 -0.237 0.000 1.086 90 L CA 0.897 55.505 54.840 -0.386 0.000 0.760 90 L CB -0.458 41.249 42.059 -0.586 0.000 0.910 90 L HN 0.236 nan 8.230 nan 0.000 0.437 91 L N -0.352 120.746 121.223 -0.208 0.000 2.465 91 L HA -0.071 4.269 4.340 0.000 0.000 0.224 91 L C 2.597 179.405 176.870 -0.103 0.000 1.145 91 L CA 0.409 55.164 54.840 -0.141 0.000 0.834 91 L CB -0.474 41.509 42.059 -0.126 0.000 0.944 91 L HN 0.203 nan 8.230 nan 0.000 0.451 92 A N -0.661 122.099 122.820 -0.100 0.000 2.119 92 A HA 0.003 4.323 4.320 0.000 0.000 0.217 92 A C 0.985 178.535 177.584 -0.056 0.000 1.153 92 A CA 0.814 52.811 52.037 -0.068 0.000 0.692 92 A CB -0.085 18.881 19.000 -0.057 0.000 0.799 92 A HN 0.142 nan 8.150 nan 0.000 0.458 93 R N -0.377 120.084 120.500 -0.064 0.000 2.686 93 R HA 0.345 4.685 4.340 0.000 0.000 0.286 93 R C -0.314 175.953 176.300 -0.056 0.000 0.969 93 R CA -0.799 55.271 56.100 -0.051 0.000 0.898 93 R CB 1.034 31.306 30.300 -0.046 0.000 1.183 93 R HN 0.444 nan 8.270 nan 0.000 0.456 94 R N 1.712 122.184 120.500 -0.046 0.000 2.697 94 R HA -0.105 4.235 4.340 0.000 0.000 0.265 94 R C -0.472 175.800 176.300 -0.047 0.000 1.009 94 R CA 0.669 56.742 56.100 -0.045 0.000 1.099 94 R CB 0.261 30.540 30.300 -0.036 0.000 0.965 94 R HN 0.605 nan 8.270 nan 0.000 0.428 95 D N 1.969 122.340 120.400 -0.049 0.000 2.931 95 D HA -0.207 4.433 4.640 0.000 0.000 0.228 95 D C 1.070 177.339 176.300 -0.051 0.000 1.180 95 D CA 1.210 55.182 54.000 -0.047 0.000 0.784 95 D CB -1.254 39.524 40.800 -0.037 0.000 1.093 95 D HN 0.883 nan 8.370 nan 0.000 0.421 96 G N 0.724 109.484 108.800 -0.067 0.000 2.556 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 96 G C 1.704 176.556 174.900 -0.079 0.000 1.156 96 G CA 2.006 47.058 45.100 -0.081 0.000 0.766 96 G HN 0.601 nan 8.290 nan 0.000 0.583 97 A N 0.213 122.973 122.820 -0.100 0.000 1.970 97 A HA 0.136 4.456 4.320 0.000 0.000 0.216 97 A C 2.436 180.017 177.584 -0.005 0.000 1.170 97 A CA 1.357 53.342 52.037 -0.086 0.000 0.645 97 A CB -0.278 18.641 19.000 -0.136 0.000 0.816 97 A HN 0.364 nan 8.150 nan 0.000 0.447 98 R N -1.045 119.444 120.500 -0.018 0.000 2.096 98 R HA -0.087 4.253 4.340 0.000 0.000 0.235 98 R C 2.060 178.362 176.300 0.003 0.000 1.127 98 R CA 1.345 57.441 56.100 -0.007 0.000 0.968 98 R CB -0.499 29.789 30.300 -0.020 0.000 0.861 98 R HN 0.487 nan 8.270 nan 0.000 0.440 99 L N 0.354 121.579 121.223 0.002 0.000 2.017 99 L HA -0.218 4.122 4.340 0.000 0.000 0.208 99 L C 2.385 179.278 176.870 0.039 0.000 1.073 99 L CA 1.898 56.741 54.840 0.005 0.000 0.745 99 L CB -0.684 41.372 42.059 -0.005 0.000 0.894 99 L HN 0.244 nan 8.230 nan 0.000 0.432 100 H N -0.521 118.524 119.070 -0.042 0.000 2.267 100 H HA -0.176 4.380 4.556 0.000 0.000 0.297 100 H C 1.984 177.314 175.328 0.004 0.000 1.080 100 H CA 1.751 57.789 56.048 -0.017 0.000 1.278 100 H CB 0.114 29.856 29.762 -0.034 0.000 1.365 100 H HN 0.486 nan 8.280 nan 0.000 0.489 101 A N 0.475 123.350 122.820 0.090 0.000 1.908 101 A HA -0.152 4.168 4.320 0.000 0.000 0.218 101 A C 2.736 180.305 177.584 -0.025 0.000 1.181 101 A CA 1.750 53.805 52.037 0.029 0.000 0.627 101 A CB -1.298 17.733 19.000 0.053 0.000 0.818 101 A HN 0.605 nan 8.150 nan 0.000 0.445 102 G N -1.376 107.411 108.800 -0.021 0.000 2.422 102 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 102 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 102 G C 0.813 175.685 174.900 -0.046 0.000 1.140 102 G CA 1.199 46.281 45.100 -0.031 0.000 0.775 102 G HN 0.549 nan 8.290 nan 0.000 0.545 103 S N 0.202 115.862 115.700 -0.067 0.000 2.399 103 S HA 0.352 4.822 4.470 0.000 0.000 0.198 103 S C -0.124 174.407 174.600 -0.115 0.000 1.294 103 S CA -0.758 57.399 58.200 -0.072 0.000 1.237 103 S CB 0.783 63.946 63.200 -0.060 0.000 1.286 103 S HN 0.338 nan 8.310 nan 0.000 0.404 104 R N 2.758 123.168 120.500 -0.149 0.000 3.209 104 R HA -0.035 4.305 4.340 0.000 0.000 0.307 104 R C -2.424 173.787 176.300 -0.148 0.000 0.723 104 R CA -0.304 55.661 56.100 -0.224 0.000 1.087 104 R CB -0.721 29.499 30.300 -0.133 0.000 0.904 104 R HN 0.277 nan 8.270 nan 0.000 0.383 105 P HA -0.028 nan 4.420 nan 0.000 0.270 105 P C -0.352 176.952 177.300 0.006 0.000 1.223 105 P CA -0.143 62.939 63.100 -0.030 0.000 0.785 105 P CB 0.632 32.361 31.700 0.048 0.000 0.923 106 T N -1.199 113.374 114.554 0.032 0.000 2.743 106 T HA 0.625 4.975 4.350 0.000 0.000 0.293 106 T C 0.183 174.919 174.700 0.061 0.000 0.945 106 T CA -0.852 61.271 62.100 0.039 0.000 1.030 106 T CB 0.285 69.173 68.868 0.033 0.000 0.912 106 T HN 0.447 nan 8.240 nan 0.000 0.483 107 A N 3.378 126.237 122.820 0.065 0.000 2.445 107 A HA 0.281 4.601 4.320 0.000 0.000 0.242 107 A C 0.680 178.300 177.584 0.060 0.000 1.075 107 A CA -0.558 51.525 52.037 0.076 0.000 0.777 107 A CB -0.021 19.021 19.000 0.070 0.000 1.013 107 A HN 0.909 nan 8.150 nan 0.000 0.493 108 D N 2.216 122.653 120.400 0.063 0.000 2.346 108 D HA 0.142 4.782 4.640 0.000 0.000 0.267 108 D C 1.097 177.422 176.300 0.041 0.000 1.320 108 D CA 0.089 54.117 54.000 0.048 0.000 0.951 108 D CB 0.151 40.978 40.800 0.044 0.000 1.079 108 D HN 0.438 nan 8.370 nan 0.000 0.509 109 L N 3.062 124.307 121.223 0.035 0.000 2.127 109 L HA -0.157 4.184 4.340 0.000 0.000 0.211 109 L C 2.019 178.906 176.870 0.028 0.000 1.089 109 L CA 1.115 55.973 54.840 0.031 0.000 0.757 109 L CB -0.389 41.685 42.059 0.025 0.000 0.899 109 L HN 0.379 nan 8.230 nan 0.000 0.434 110 D N 0.155 120.569 120.400 0.025 0.000 2.092 110 D HA -0.195 4.445 4.640 0.000 0.000 0.193 110 D C 2.387 178.701 176.300 0.023 0.000 0.994 110 D CA 1.399 55.412 54.000 0.021 0.000 0.828 110 D CB 0.113 40.923 40.800 0.017 0.000 0.963 110 D HN 0.131 nan 8.370 nan 0.000 0.450 111 R N -0.294 120.223 120.500 0.027 0.000 2.075 111 R HA -0.063 4.277 4.340 0.000 0.000 0.232 111 R C 2.441 178.772 176.300 0.052 0.000 1.126 111 R CA 1.036 57.154 56.100 0.031 0.000 0.963 111 R CB -0.353 29.963 30.300 0.027 0.000 0.858 111 R HN 0.179 nan 8.270 nan 0.000 0.435 112 V N 0.942 120.890 119.914 0.056 0.000 2.407 112 V HA -0.239 3.881 4.120 0.000 0.000 0.248 112 V C 2.331 178.464 176.094 0.065 0.000 1.055 112 V CA 1.811 64.154 62.300 0.071 0.000 1.049 112 V CB -0.466 31.392 31.823 0.059 0.000 0.662 112 V HN 0.207 nan 8.190 nan 0.000 0.455 113 R N 0.244 120.771 120.500 0.044 0.000 2.090 113 R HA -0.013 4.327 4.340 0.000 0.000 0.228 113 R C 2.365 178.682 176.300 0.030 0.000 1.110 113 R CA 1.293 57.413 56.100 0.033 0.000 0.973 113 R CB -0.293 30.019 30.300 0.021 0.000 0.869 113 R HN 0.410 nan 8.270 nan 0.000 0.440 114 R N 0.523 121.038 120.500 0.025 0.000 2.073 114 R HA 0.001 4.341 4.340 0.000 0.000 0.229 114 R C 0.695 176.998 176.300 0.004 0.000 1.120 114 R CA 0.937 57.043 56.100 0.010 0.000 0.967 114 R CB -0.247 30.049 30.300 -0.006 0.000 0.862 114 R HN 0.158 nan 8.270 nan 0.000 0.436 118 F N 2.623 122.485 119.950 -0.146 0.000 2.126 118 F HA -0.050 4.477 4.527 0.000 0.000 0.299 118 F C 1.913 177.621 175.800 -0.153 0.000 1.096 118 F CA 1.591 59.478 58.000 -0.188 0.000 1.255 118 F CB -0.263 38.524 39.000 -0.355 0.000 0.997 118 F HN -0.062 nan 8.300 nan 0.000 0.479 119 L N -0.743 120.324 121.223 -0.259 0.000 2.056 119 L HA -0.187 4.153 4.340 0.000 0.000 0.207 119 L C 2.380 179.027 176.870 -0.371 0.000 1.078 119 L CA 0.956 55.594 54.840 -0.337 0.000 0.749 119 L CB -0.717 41.312 42.059 -0.050 0.000 0.901 119 L HN 0.032 nan 8.230 nan 0.000 0.433 120 V N 0.107 119.883 119.914 -0.229 0.000 2.295 120 V HA -0.270 3.850 4.120 0.000 0.000 0.246 120 V C 2.663 178.630 176.094 -0.212 0.000 1.049 120 V CA 1.817 64.001 62.300 -0.194 0.000 1.024 120 V CB -0.929 30.825 31.823 -0.115 0.000 0.648 120 V HN 0.481 nan 8.190 nan 0.000 0.447 121 A N -0.480 122.215 122.820 -0.209 0.000 2.125 121 A HA -0.130 4.191 4.320 0.000 0.000 0.219 121 A C 2.266 179.704 177.584 -0.243 0.000 1.156 121 A CA 1.745 53.672 52.037 -0.183 0.000 0.671 121 A CB -0.433 18.494 19.000 -0.122 0.000 0.794 121 A HN 0.522 nan 8.150 nan 0.000 0.459 122 S N -1.772 113.693 115.700 -0.392 0.000 2.593 122 S HA 0.359 4.829 4.470 0.000 0.000 0.217 122 S C 1.450 175.877 174.600 -0.289 0.000 0.966 122 S CA 0.759 58.743 58.200 -0.361 0.000 0.914 122 S CB 0.198 63.078 63.200 -0.534 0.000 0.776 122 S HN 1.517 nan 8.310 nan 0.000 0.523 123 G N 0.962 109.588 108.800 -0.289 0.000 2.176 123 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 123 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 123 G C 0.115 174.826 174.900 -0.315 0.000 0.986 123 G CA -0.143 44.816 45.100 -0.235 0.000 0.643 123 G HN 0.400 nan 8.290 nan 0.000 0.522 124 V N 2.552 122.167 119.914 -0.500 0.000 2.485 124 V HA 0.324 4.444 4.120 0.000 0.000 0.287 124 V C -1.303 174.636 176.094 -0.259 0.000 1.022 124 V CA -0.810 61.192 62.300 -0.496 0.000 1.067 124 V CB 0.736 32.119 31.823 -0.734 0.000 0.967 124 V HN 0.181 nan 8.190 nan 0.000 0.479 125 P HA 0.075 nan 4.420 nan 0.000 0.268 125 P C 0.871 178.130 177.300 -0.068 0.000 1.204 125 P CA -0.042 63.025 63.100 -0.055 0.000 0.768 125 P CB 0.743 32.498 31.700 0.092 0.000 0.842 126 E N 3.464 123.612 120.200 -0.087 0.000 2.070 126 E HA -0.315 4.035 4.350 0.000 0.000 0.197 126 E C 1.874 178.418 176.600 -0.093 0.000 1.004 126 E CA 1.441 57.791 56.400 -0.083 0.000 0.805 126 E CB -0.105 29.552 29.700 -0.071 0.000 0.744 126 E HN 0.143 nan 8.360 nan 0.000 0.451 127 R N 0.030 120.435 120.500 -0.160 0.000 2.073 127 R HA -0.159 4.181 4.340 0.000 0.000 0.234 127 R C 2.314 178.472 176.300 -0.237 0.000 1.134 127 R CA 2.233 58.199 56.100 -0.223 0.000 0.952 127 R CB -0.612 29.489 30.300 -0.332 0.000 0.850 127 R HN 0.428 nan 8.270 nan 0.000 0.433 128 H N -0.273 118.753 119.070 -0.074 0.000 2.387 128 H HA 0.033 4.589 4.556 0.000 0.000 0.299 128 H C 1.837 177.114 175.328 -0.085 0.000 1.090 128 H CA 1.458 57.453 56.048 -0.089 0.000 1.332 128 H CB -0.429 29.258 29.762 -0.125 0.000 1.386 128 H HN 0.411 nan 8.280 nan 0.000 0.516 129 A N 1.378 124.204 122.820 0.009 0.000 1.858 129 A HA -0.171 4.149 4.320 0.000 0.000 0.216 129 A C 1.684 179.323 177.584 0.091 0.000 1.190 129 A CA 0.760 52.806 52.037 0.016 0.000 0.617 129 A CB -0.603 18.383 19.000 -0.023 0.000 0.827 129 A HN 0.382 nan 8.150 nan 0.000 0.443 135 A N 0.877 123.786 122.820 0.147 0.000 1.883 135 A HA -0.126 4.194 4.320 0.000 0.000 0.217 135 A C 2.299 180.016 177.584 0.221 0.000 1.186 135 A CA 2.646 54.780 52.037 0.161 0.000 0.624 135 A CB -0.657 18.412 19.000 0.115 0.000 0.822 135 A HN 0.458 nan 8.150 nan 0.000 0.444 136 A N -0.668 122.291 122.820 0.231 0.000 1.877 136 A HA 0.119 4.439 4.320 0.000 0.000 0.216 136 A C 2.445 180.170 177.584 0.235 0.000 1.186 136 A CA 2.050 54.243 52.037 0.260 0.000 0.620 136 A CB -1.435 17.671 19.000 0.178 0.000 0.822 136 A HN 0.757 nan 8.150 nan 0.000 0.443 137 G N -0.660 108.202 108.800 0.102 0.000 2.433 137 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 137 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 137 G C 1.786 176.824 174.900 0.229 0.000 1.186 137 G CA 0.907 46.041 45.100 0.057 0.000 0.779 137 G HN 0.554 nan 8.290 nan 0.000 0.543 138 R N -0.749 119.873 120.500 0.205 0.000 2.075 138 R HA 0.005 4.345 4.340 0.000 0.000 0.232 138 R C 2.308 178.741 176.300 0.222 0.000 1.126 138 R CA 1.203 57.430 56.100 0.211 0.000 0.963 138 R CB -0.562 29.859 30.300 0.202 0.000 0.858 138 R HN 0.418 nan 8.270 nan 0.000 0.435 139 F N 1.755 121.775 119.950 0.116 0.000 2.095 139 F HA -0.234 4.293 4.527 0.000 0.000 0.298 139 F C 1.965 177.817 175.800 0.087 0.000 1.104 139 F CA 1.935 59.993 58.000 0.097 0.000 1.232 139 F CB -0.595 38.459 39.000 0.092 0.000 0.987 139 F HN -0.125 nan 8.300 nan 0.000 0.475 140 T N 0.407 114.914 114.554 -0.078 0.000 2.746 140 T HA -0.172 4.179 4.350 0.000 0.000 0.267 140 T C 2.190 176.773 174.700 -0.196 0.000 1.039 140 T CA 1.590 63.568 62.100 -0.204 0.000 1.142 140 T CB -0.819 68.099 68.868 0.083 0.000 0.866 140 T HN 0.184 nan 8.240 nan 0.000 0.444 141 V N 1.571 121.465 119.914 -0.032 0.000 2.255 141 V HA -0.155 3.965 4.120 0.000 0.000 0.247 141 V C 2.901 178.941 176.094 -0.090 0.000 1.051 141 V CA 2.124 64.393 62.300 -0.051 0.000 1.018 141 V CB -1.404 30.475 31.823 0.095 0.000 0.641 141 V HN 0.612 nan 8.190 nan 0.000 0.445 142 G N -1.469 107.286 108.800 -0.076 0.000 2.418 142 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 142 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 142 G C 1.754 176.560 174.900 -0.156 0.000 1.158 142 G CA 1.274 46.328 45.100 -0.077 0.000 0.771 142 G HN 0.526 nan 8.290 nan 0.000 0.545 143 C N -0.149 118.962 119.300 -0.314 0.000 2.413 143 C HA -0.037 4.423 4.460 0.000 0.000 0.277 143 C C 3.092 177.955 174.990 -0.212 0.000 1.228 143 C CA 0.920 59.742 59.018 -0.327 0.000 1.731 143 C CB -0.943 26.466 27.740 -0.550 0.000 2.042 143 C HN 0.291 nan 8.230 nan 0.000 0.468 144 V N 0.475 120.256 119.914 -0.222 0.000 2.427 144 V HA -0.168 3.952 4.120 0.000 0.000 0.248 144 V C 2.423 178.436 176.094 -0.135 0.000 1.051 144 V CA 1.362 63.551 62.300 -0.186 0.000 1.048 144 V CB -0.717 30.964 31.823 -0.237 0.000 0.666 144 V HN 0.395 nan 8.190 nan 0.000 0.456 145 L N 0.056 121.209 121.223 -0.116 0.000 2.013 145 L HA -0.222 4.118 4.340 0.000 0.000 0.212 145 L C 2.474 179.304 176.870 -0.067 0.000 1.073 145 L CA 2.013 56.807 54.840 -0.077 0.000 0.753 145 L CB -1.227 40.799 42.059 -0.055 0.000 0.890 145 L HN 0.443 nan 8.230 nan 0.000 0.432 146 E N -0.875 119.283 120.200 -0.070 0.000 2.072 146 E HA -0.252 4.098 4.350 0.000 0.000 0.191 146 E C 2.085 178.652 176.600 -0.055 0.000 0.985 146 E CA 1.089 57.457 56.400 -0.053 0.000 0.801 146 E CB 0.099 29.771 29.700 -0.047 0.000 0.750 146 E HN 0.520 nan 8.360 nan 0.000 0.452 147 E N 0.439 120.596 120.200 -0.072 0.000 2.085 147 E HA -0.257 4.093 4.350 0.000 0.000 0.194 147 E C 1.976 178.541 176.600 -0.059 0.000 0.994 147 E CA 1.378 57.739 56.400 -0.066 0.000 0.801 147 E CB 0.095 29.746 29.700 -0.080 0.000 0.743 147 E HN 0.268 nan 8.360 nan 0.000 0.453 148 Q N -0.466 119.294 119.800 -0.066 0.000 2.245 148 Q HA 0.012 4.352 4.340 0.000 0.000 0.201 148 Q C 2.103 178.075 176.000 -0.046 0.000 0.955 148 Q CA 0.680 56.448 55.803 -0.059 0.000 0.870 148 Q CB 0.116 28.813 28.738 -0.069 0.000 0.945 148 Q HN 0.339 nan 8.270 nan 0.000 0.461 149 A N 1.531 124.326 122.820 -0.042 0.000 1.883 149 A HA -0.180 4.140 4.320 0.000 0.000 0.217 149 A C 0.973 178.540 177.584 -0.028 0.000 1.186 149 A CA 0.810 52.828 52.037 -0.033 0.000 0.624 149 A CB -0.436 18.547 19.000 -0.029 0.000 0.822 149 A HN 0.312 nan 8.150 nan 0.000 0.444 167 D N 1.568 121.908 120.400 -0.100 0.000 2.400 167 D HA 0.028 4.668 4.640 0.000 0.000 0.238 167 D C 0.710 176.955 176.300 -0.092 0.000 1.157 167 D CA 0.596 54.526 54.000 -0.116 0.000 0.889 167 D CB 0.441 41.226 40.800 -0.024 0.000 1.199 167 D HN 0.665 nan 8.370 nan 0.000 0.436 168 H N 0.691 119.792 119.070 0.051 0.000 2.357 168 H HA -0.124 4.432 4.556 0.000 0.000 0.301 168 H C 1.753 177.148 175.328 0.112 0.000 1.082 168 H CA 1.680 57.771 56.048 0.072 0.000 1.342 168 H CB 0.008 29.798 29.762 0.046 0.000 1.389 168 H HN 0.661 nan 8.280 nan 0.000 0.511 169 E N 1.136 121.458 120.200 0.203 0.000 2.049 169 E HA -0.162 4.188 4.350 0.000 0.000 0.198 169 E C 2.388 179.120 176.600 0.220 0.000 1.007 169 E CA 1.979 58.493 56.400 0.190 0.000 0.809 169 E CB -0.024 29.747 29.700 0.117 0.000 0.749 169 E HN 0.154 nan 8.360 nan 0.000 0.450 170 S N -0.132 115.646 115.700 0.130 0.000 2.368 170 S HA -0.127 4.343 4.470 0.000 0.000 0.225 170 S C 2.010 176.663 174.600 0.087 0.000 1.030 170 S CA 0.984 59.236 58.200 0.088 0.000 0.999 170 S CB -0.488 62.734 63.200 0.037 0.000 0.844 170 S HN 0.532 nan 8.310 nan 0.000 0.459 171 A N 1.093 123.974 122.820 0.102 0.000 1.902 171 A HA -0.070 4.250 4.320 0.000 0.000 0.217 171 A C 1.915 179.582 177.584 0.139 0.000 1.181 171 A CA 1.503 53.601 52.037 0.101 0.000 0.623 171 A CB -0.886 18.177 19.000 0.104 0.000 0.818 171 A HN 0.534 nan 8.150 nan 0.000 0.443 172 F N 0.934 120.929 119.950 0.076 0.000 2.134 172 F HA -0.161 4.366 4.527 0.000 0.000 0.299 172 F C 2.176 178.010 175.800 0.056 0.000 1.097 172 F CA 2.145 60.190 58.000 0.074 0.000 1.264 172 F CB -0.115 38.931 39.000 0.077 0.000 1.001 172 F HN 0.220 nan 8.300 nan 0.000 0.479 173 E N 0.700 120.838 120.200 -0.103 0.000 2.072 173 E HA -0.164 4.186 4.350 0.000 0.000 0.191 173 E C 2.421 178.908 176.600 -0.188 0.000 0.985 173 E CA 1.178 57.449 56.400 -0.214 0.000 0.801 173 E CB -0.690 29.023 29.700 0.020 0.000 0.750 173 E HN 0.530 nan 8.360 nan 0.000 0.452 174 A N 0.856 123.624 122.820 -0.086 0.000 1.929 174 A HA -0.020 4.301 4.320 0.000 0.000 0.216 174 A C 2.421 179.964 177.584 -0.068 0.000 1.176 174 A CA 1.643 53.651 52.037 -0.047 0.000 0.628 174 A CB -0.750 18.248 19.000 -0.003 0.000 0.816 174 A HN 0.320 nan 8.150 nan 0.000 0.444 175 G N -0.348 108.397 108.800 -0.091 0.000 2.421 175 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 175 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 175 G C 1.434 176.249 174.900 -0.140 0.000 1.143 175 G CA 1.055 46.114 45.100 -0.069 0.000 0.784 175 G HN 0.504 nan 8.290 nan 0.000 0.541 176 L N 1.199 122.252 121.223 -0.283 0.000 2.156 176 L HA 0.302 4.642 4.340 0.000 0.000 0.208 176 L C 2.831 179.594 176.870 -0.177 0.000 1.095 176 L CA 1.958 56.620 54.840 -0.297 0.000 0.770 176 L CB -0.515 41.196 42.059 -0.580 0.000 0.914 176 L HN 0.176 nan 8.230 nan 0.000 0.439 177 A N -0.557 122.175 122.820 -0.148 0.000 1.929 177 A HA -0.057 4.263 4.320 0.000 0.000 0.216 177 A C 2.229 179.765 177.584 -0.080 0.000 1.176 177 A CA 1.486 53.467 52.037 -0.093 0.000 0.628 177 A CB -0.720 18.240 19.000 -0.067 0.000 0.816 177 A HN 0.480 nan 8.150 nan 0.000 0.444 178 L N -0.474 120.702 121.223 -0.078 0.000 1.989 178 L HA -0.222 4.118 4.340 0.000 0.000 0.211 178 L C 2.513 179.333 176.870 -0.084 0.000 1.071 178 L CA 1.571 56.366 54.840 -0.076 0.000 0.749 178 L CB -0.546 41.478 42.059 -0.060 0.000 0.890 178 L HN 0.383 nan 8.230 nan 0.000 0.431 179 I N -0.641 119.874 120.570 -0.092 0.000 2.127 179 I HA -0.318 3.852 4.170 0.000 0.000 0.241 179 I C 2.478 178.553 176.117 -0.070 0.000 1.075 179 I CA 1.881 63.124 61.300 -0.095 0.000 1.334 179 I CB -0.516 37.423 38.000 -0.102 0.000 1.040 179 I HN 0.309 nan 8.210 nan 0.000 0.405 180 T N -0.337 114.177 114.554 -0.066 0.000 2.812 180 T HA -0.140 4.210 4.350 0.000 0.000 0.264 180 T C 1.478 176.147 174.700 -0.052 0.000 1.042 180 T CA 1.303 63.373 62.100 -0.049 0.000 1.140 180 T CB -0.337 68.503 68.868 -0.047 0.000 0.870 180 T HN 0.276 nan 8.240 nan 0.000 0.445 181 D N 1.352 121.714 120.400 -0.063 0.000 2.123 181 D HA -0.060 4.580 4.640 0.000 0.000 0.196 181 D C 2.358 178.610 176.300 -0.080 0.000 0.992 181 D CA 1.319 55.277 54.000 -0.070 0.000 0.833 181 D CB -0.808 39.945 40.800 -0.079 0.000 0.954 181 D HN 0.499 nan 8.370 nan 0.000 0.455 182 G N 0.271 109.025 108.800 -0.076 0.000 2.471 182 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 182 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 182 G C 1.492 176.333 174.900 -0.098 0.000 1.125 182 G CA 0.154 45.206 45.100 -0.079 0.000 0.775 182 G HN 0.221 nan 8.290 nan 0.000 0.548 183 L N 0.717 121.903 121.223 -0.060 0.000 2.240 183 L HA 0.180 4.520 4.340 0.000 0.000 0.211 183 L C 2.750 179.567 176.870 -0.088 0.000 1.106 183 L CA 0.843 55.671 54.840 -0.021 0.000 0.793 183 L CB -0.215 41.853 42.059 0.016 0.000 0.927 183 L HN 0.043 nan 8.230 nan 0.000 0.446 184 V N -0.007 119.846 119.914 -0.102 0.000 2.380 184 V HA -0.343 3.777 4.120 0.000 0.000 0.251 184 V C 2.757 178.774 176.094 -0.128 0.000 1.063 184 V CA 2.167 64.414 62.300 -0.089 0.000 1.055 184 V CB -0.744 31.034 31.823 -0.075 0.000 0.657 184 V HN 0.512 nan 8.190 nan 0.000 0.455 185 R N -0.770 119.584 120.500 -0.243 0.000 2.148 185 R HA -0.145 4.195 4.340 0.000 0.000 0.227 185 R C 2.007 178.147 176.300 -0.267 0.000 1.103 185 R CA 1.482 57.412 56.100 -0.284 0.000 0.983 185 R CB -0.197 29.871 30.300 -0.387 0.000 0.874 185 R HN 0.724 nan 8.270 nan 0.000 0.451 186 H N -1.518 117.548 119.070 -0.006 0.000 2.539 186 H HA 0.139 4.695 4.556 0.000 0.000 0.267 186 H C -0.147 175.179 175.328 -0.003 0.000 0.982 186 H CA -0.394 55.651 56.048 -0.004 0.000 1.146 186 H CB 0.601 30.361 29.762 -0.003 0.000 1.382 186 H HN -0.079 nan 8.280 nan 0.000 0.577 187 V N 1.751 121.693 119.914 0.047 0.000 2.488 187 V HA 0.048 4.168 4.120 0.000 0.000 0.277 187 V C -0.118 175.989 176.094 0.022 0.000 1.046 187 V CA -0.136 62.183 62.300 0.032 0.000 0.986 187 V CB 1.039 32.867 31.823 0.008 0.000 0.989 187 V HN 0.336 nan 8.190 nan 0.000 0.475 188 D N 4.198 124.614 120.400 0.026 0.000 2.330 188 D HA 0.443 5.084 4.640 0.000 0.000 0.249 188 D C 0.134 176.442 176.300 0.014 0.000 1.306 188 D CA -0.350 53.661 54.000 0.017 0.000 0.956 188 D CB 1.201 42.014 40.800 0.021 0.000 1.261 188 D HN 0.766 nan 8.370 nan 0.000 0.544 189 A N 4.632 127.458 122.820 0.009 0.000 2.594 189 A HA 0.317 4.638 4.320 0.000 0.000 0.291 189 A C 0.660 178.248 177.584 0.007 0.000 1.374 189 A CA 0.268 52.309 52.037 0.008 0.000 1.025 189 A CB -0.484 18.520 19.000 0.005 0.000 1.072 189 A HN 0.606 nan 8.150 nan 0.000 0.555 190 R N 0.000 120.505 120.500 0.008 0.000 2.786 190 R HA 0.000 4.340 4.340 0.000 0.000 0.208 190 R CA 0.000 56.104 56.100 0.007 0.000 0.921 190 R CB 0.000 30.304 30.300 0.007 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535